FMO DATABASE

FMODB ID: 8537Y

Calculation Name: 1ULS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ULS

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SK98

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	242
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2868394.289284
FMO2-HF: Nuclear repulsion	2778595.079265
FMO2-HF: Total energy	-89799.210018
FMO2-MP2: Total energy	-90062.636205

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-19.103	-16.263	14.667	-7.479	-10.028	-0.068

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.037

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	LEU	0	-0.039	-0.013	3.159	0.285	2.513	0.008	-1.049	-1.186	0.000
4	A	4	LYS	1	0.860	0.921	2.282	-4.294	-2.542	1.334	-0.762	-2.323	0.004
5	A	5	ASP	-1	-0.873	-0.915	3.718	1.848	2.151	0.013	-0.054	-0.263	-0.001
6	A	6	LYS	1	0.836	0.924	6.896	0.644	0.644	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.013	-0.001	8.942	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.007	-0.006	10.337	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.031	0.027	12.989	0.028	0.028	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.019	-0.017	12.156	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.037	0.006	16.667	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.010	-0.012	19.736	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.020	-0.020	17.388	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.031	0.021	18.668	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.024	-0.013	21.377	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.028	-0.025	20.362	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.034	0.002	18.010	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.060	0.062	16.818	-0.074	-0.074	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.820	0.921	15.949	0.240	0.240	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.028	-0.029	15.048	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.018	-0.024	12.288	-0.128	-0.128	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.031	0.026	11.059	-0.199	-0.199	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.883	-0.940	10.758	-0.632	-0.632	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.085	-0.041	7.131	-0.150	-0.150	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.056	-0.004	6.701	-0.621	-0.621	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.046	0.041	6.231	-0.359	-0.359	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.859	0.933	5.679	1.167	1.167	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.821	-0.899	1.943	-14.540	-16.154	9.843	-4.099	-4.131	-0.050
29	A	29	GLY	0	0.008	-0.001	2.444	-2.656	-2.636	3.465	-1.496	-1.989	-0.021
30	A	30	ALA	0	-0.003	0.016	3.895	0.759	0.910	0.004	-0.019	-0.136	0.000
31	A	31	ARG	1	0.858	0.927	7.253	0.126	0.126	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.001	-0.021	9.374	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.044	0.032	12.737	0.090	0.090	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.042	-0.009	16.402	-0.059	-0.059	0.000	0.000	0.000	0.000
35	A	35	CYS	0	0.028	0.006	17.734	0.039	0.039	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.813	-0.921	21.095	-0.259	-0.259	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.022	0.011	23.802	0.016	0.016	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.940	-0.965	26.970	-0.119	-0.119	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.838	-0.929	26.229	-0.085	-0.085	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.007	0.003	25.810	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.022	-0.004	24.701	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.043	-0.006	20.478	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.857	0.916	20.907	0.046	0.046	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.875	-0.911	20.713	-0.189	-0.189	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.015	-0.021	18.626	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.030	-0.014	16.529	-0.043	-0.043	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.822	-0.926	15.804	-0.067	-0.067	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.079	-0.025	16.349	0.024	0.024	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.072	-0.049	10.895	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.015	0.012	11.420	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.075	-0.027	13.159	0.025	0.025	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.042	0.015	14.386	0.050	0.050	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.036	-0.018	17.582	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.013	0.011	20.500	0.021	0.021	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.022	0.009	22.982	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.043	-0.016	22.899	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.870	-0.926	26.449	-0.133	-0.133	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.016	-0.033	24.950	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.030	-0.012	28.082	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.855	-0.939	31.162	-0.078	-0.078	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.013	-0.018	31.157	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.046	0.024	31.369	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.026	-0.018	29.849	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.029	-0.012	25.900	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.951	-0.977	26.573	-0.080	-0.080	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.929	0.975	27.773	0.079	0.079	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.052	0.029	25.210	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.024	-0.011	20.951	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.006	0.018	23.285	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.908	-0.960	23.675	-0.054	-0.054	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.020	-0.006	19.434	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.002	-0.003	19.364	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.021	0.016	20.796	0.023	0.023	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.045	-0.020	16.589	0.024	0.024	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.046	-0.024	13.948	0.032	0.032	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.033	-0.007	16.471	0.041	0.041	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.822	0.890	13.412	0.081	0.081	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.024	0.003	15.931	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.841	-0.921	12.199	-0.211	-0.211	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.048	-0.003	13.945	-0.044	-0.044	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.029	-0.006	14.774	0.018	0.018	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.000	0.006	13.693	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	83	HIS	0	0.047	0.034	16.782	0.009	0.009	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.060	-0.054	15.530	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.009	-0.011	21.666	0.024	0.024	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.055	0.043	24.655	0.008	0.008	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.067	-0.038	27.603	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.012	-0.010	30.874	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.953	0.971	33.707	0.113	0.113	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.834	-0.891	36.101	-0.128	-0.128	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.048	0.003	38.830	0.008	0.008	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.034	-0.005	42.303	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	HIS	0	0.077	0.022	44.481	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	TRP	0	0.018	0.006	45.501	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.860	0.931	46.395	0.080	0.080	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.059	0.000	40.344	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.041	0.042	43.993	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.064	0.008	44.014	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.896	-0.936	43.018	-0.075	-0.075	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.834	-0.939	40.303	-0.097	-0.097	0.000	0.000	0.000	0.000
101	A	101	TRP	0	-0.057	-0.041	39.052	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.877	-0.957	38.789	-0.085	-0.085	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.035	0.002	36.021	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.008	-0.001	34.070	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.006	0.015	33.387	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.910	0.955	33.727	0.085	0.085	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.011	-0.004	30.009	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.015	0.002	29.177	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.029	-0.001	29.058	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.020	-0.020	30.576	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.080	0.053	29.077	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.032	-0.026	25.940	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.025	-0.010	26.388	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.011	-0.007	28.325	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.035	0.013	22.294	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.011	-0.006	23.340	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.945	0.981	24.424	0.102	0.102	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.007	0.007	24.828	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.020	0.001	20.421	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.016	-0.014	21.881	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.933	-0.954	23.964	-0.068	-0.068	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.036	0.035	21.316	0.015	0.015	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.058	-0.016	18.111	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.854	0.890	21.274	0.092	0.092	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.899	-0.932	24.374	-0.050	-0.050	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.816	0.928	21.423	0.085	0.085	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.062	-0.050	17.100	0.050	0.050	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.002	0.020	16.389	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.070	0.020	15.680	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.101	-0.043	14.520	0.040	0.040	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.019	0.013	16.309	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.010	0.000	15.358	0.018	0.018	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.026	0.017	18.458	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.033	-0.007	20.518	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.053	0.022	22.555	0.024	0.024	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.014	-0.018	25.702	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.928	0.968	26.979	0.172	0.172	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.071	-0.043	28.527	0.013	0.013	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.011	0.008	28.471	0.015	0.015	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.027	-0.006	30.906	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.007	0.021	33.919	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.044	-0.047	34.898	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.012	0.000	37.067	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.001	0.008	38.832	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.027	0.005	33.511	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.033	0.029	37.065	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.022	-0.001	37.877	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	TYR	0	0.021	0.010	28.476	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.012	-0.003	33.051	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.029	0.014	33.998	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.034	-0.016	32.656	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	MET	0	0.021	0.023	26.815	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.010	-0.006	29.846	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.009	0.005	32.080	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.037	0.018	26.025	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.015	0.014	27.345	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.013	-0.004	28.707	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.005	0.016	27.616	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.000	-0.022	23.494	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.932	0.964	26.344	0.166	0.166	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.009	0.002	28.392	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.030	-0.001	25.427	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.032	-0.004	24.847	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.046	-0.024	25.800	0.007	0.007	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.967	-0.976	29.025	-0.103	-0.103	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.039	-0.034	24.120	0.010	0.010	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.057	0.046	24.354	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.894	0.949	24.646	0.072	0.072	0.000	0.000	0.000	0.000
169	A	169	TRP	0	-0.016	-0.019	24.447	0.016	0.016	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.025	0.017	20.994	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.033	-0.004	19.453	-0.030	-0.030	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.814	0.929	14.146	0.494	0.494	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.023	0.013	19.632	-0.022	-0.022	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.025	-0.022	18.393	0.050	0.050	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.029	-0.034	20.715	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.037	0.025	16.734	0.005	0.005	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.019	0.000	21.065	0.026	0.026	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.004	0.010	21.587	0.008	0.008	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.024	-0.006	23.280	0.027	0.027	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.043	-0.017	26.122	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.006	0.008	21.528	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.770	-0.856	24.172	-0.180	-0.180	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.038	0.001	23.421	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.935	0.969	22.319	0.270	0.270	0.000	0.000	0.000	0.000
185	A	185	MET	0	0.034	0.019	26.062	0.018	0.018	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.022	-0.005	28.366	0.009	0.009	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.034	-0.012	29.887	0.009	0.009	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.928	0.953	31.398	0.154	0.154	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.040	0.005	32.926	0.008	0.008	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.036	0.018	35.292	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.785	-0.922	35.764	-0.128	-0.128	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.858	0.928	38.102	0.088	0.088	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.028	-0.012	34.653	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.850	0.908	29.669	0.155	0.155	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.825	-0.905	34.236	-0.102	-0.102	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.924	0.960	36.355	0.101	0.101	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.050	-0.031	31.678	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.022	0.006	30.329	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.001	0.014	32.254	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.046	-0.014	34.074	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.042	-0.039	27.687	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.033	0.033	28.943	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.039	-0.022	23.369	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.002	0.010	27.510	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.736	0.832	20.508	0.287	0.287	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.011	0.018	26.412	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.015	0.006	22.429	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.965	0.974	19.021	0.322	0.322	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.047	0.014	18.272	-0.024	-0.024	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.047	0.021	11.579	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.769	-0.844	13.887	-0.436	-0.436	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.005	-0.001	15.643	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.015	0.025	12.497	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	214	TYR	0	0.032	0.003	7.730	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.027	0.000	11.651	-0.040	-0.040	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.030	0.013	13.322	0.017	0.017	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.037	-0.015	5.974	0.082	0.082	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.005	0.009	9.950	-0.037	-0.037	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.014	0.004	11.363	0.064	0.064	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.017	0.010	10.293	0.088	0.088	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.023	0.023	8.250	0.061	0.061	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.842	-0.919	9.575	-0.403	-0.403	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.829	-0.907	8.261	-0.699	-0.699	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.046	-0.032	11.659	0.127	0.127	0.000	0.000	0.000	0.000
225	A	225	SER	0	0.004	-0.017	14.649	0.054	0.054	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.030	-0.010	16.245	0.034	0.034	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.016	-0.001	16.979	0.020	0.020	0.000	0.000	0.000	0.000
228	A	228	THR	0	0.055	0.017	19.385	-0.039	-0.039	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.043	0.023	21.969	0.020	0.020	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.092	-0.045	21.567	0.021	0.021	0.000	0.000	0.000	0.000
231	A	231	VAL	0	0.012	0.004	22.925	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.012	0.006	17.114	0.012	0.012	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.020	0.001	21.496	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.010	-0.005	18.417	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.782	-0.922	21.468	-0.216	-0.216	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.026	0.013	23.514	0.017	0.017	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.059	0.020	25.019	0.014	0.014	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.866	0.953	27.604	0.164	0.164	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.038	-0.044	28.017	0.013	0.013	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.055	-0.012	28.075	0.005	0.005	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.026	0.009	31.623	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.036	0.010	34.338	0.008	0.008	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)